Gaussian 09 GINC-KIMIK2075 CBGUSER 000233585 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.09199999999976 0 1 AuxInfo=1/0/N:14,13,5,11,6,10,16,17,18,19,4,9,8,15,20,7,12,1,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:36BrO1NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6s7;s3;s7;s8;s2s9;s10;s11s13;s12;s15;s15;s16;s17;s1s18s19;s4;s4;s5;s5;s6;s6;s9;s9;s10;s11;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8123.inp" -scrdir="/scratch/" chk=000233585.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 12 4 7 9 5 21 22 6 23 24 8 25 26 8 10 11 12 27 28 13 29 14 30 15 14 31 32 16 17 18 33 19 34 20 35 20 36 1.9123 1.2105 1.4934 1.4413 1.4857 1.5339 1.112 1.115 1.5303 1.1061 1.1093 1.5027 1.1094 1.1119 1.415 1.4111 1.402 1.5331 1.1131 1.1189 1.3935 1.0891 1.3958 1.0897 1.497 1.3985 1.0889 1.0875 1.4036 1.4001 1.3973 1.0927 1.3986 1.094 1.397 1.091 1.3963 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 4 4 7 3 3 3 5 5 21 4 4 4 6 6 23 5 5 5 8 8 25 3 3 8 6 6 7 3 3 3 12 12 27 7 7 13 8 8 14 2 2 9 10 10 14 11 11 13 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 9 9 5 21 22 21 22 22 6 23 24 23 24 24 8 25 26 25 26 26 8 10 10 7 11 11 12 27 28 27 28 28 13 29 29 14 30 30 9 15 15 14 31 31 13 32 32 16 17 17 18 33 33 19 34 34 20 35 35 20 36 36 18 19 19 115.1221 114.2294 114.8356 113.6912 109.7618 105.7628 110.0427 110.2028 107.103 110.3759 109.9635 110.0973 110.3989 110.5612 105.3345 112.662 109.6036 109.7879 110.263 108.5864 105.6966 122.5715 117.7119 119.5356 121.8318 119.0228 119.1346 115.5594 109.4266 107.1001 111.0575 107.6764 105.4408 120.3289 119.8107 119.841 120.9966 119.5252 119.4781 121.3222 121.4091 117.1924 120.222 119.7831 119.9932 119.7787 120.0722 120.148 118.3228 121.5476 120.1155 120.206 119.7588 120.0334 120.075 120.5392 119.3804 118.8624 120.1568 120.9793 119.0338 119.9749 120.9913 119.1366 119.1696 121.6937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 7 7 7 9 9 9 4 4 9 9 4 4 4 7 7 7 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 25 25 26 26 3 3 10 10 3 3 8 8 6 6 7 7 3 3 27 27 28 28 7 7 29 29 8 8 30 30 2 2 9 9 10 10 31 31 12 12 17 17 12 12 16 16 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 21 22 5 21 22 8 10 8 10 12 27 28 12 27 28 6 23 24 6 23 24 6 23 24 8 25 26 8 25 26 8 25 26 7 11 7 11 7 11 6 11 6 11 13 29 13 29 14 30 14 30 2 15 2 15 2 15 14 31 14 31 13 32 13 32 16 17 16 17 11 32 11 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 18 38.8072 162.5404 -82.2383 -97.2254 26.5078 141.7291 -8.3055 166.7779 127.4589 -57.4576 55.5557 -178.2167 -64.3963 -80.6053 45.6223 159.4427 -57.128 -179.1677 65.2051 179.2915 57.2518 -58.3754 61.3988 -60.6409 -176.2681 43.9875 167.156 -77.1636 165.7702 -71.0613 44.6191 -78.0726 45.0959 160.7763 -15.6007 165.5986 -138.4007 42.7986 106.233 -72.5678 -3.4209 175.3785 -178.418 0.3814 -175.7604 2.6346 -0.5222 177.8728 178.9805 -1.1361 0.147 -179.9696 -69.5413 113.5929 165.0647 -11.801 50.0955 -126.7702 0.1318 179.6612 -178.2627 1.2667 -0.5398 179.8345 179.5768 -0.049 -44.0988 134.5363 132.7641 -48.6009 0.3982 -179.9763 -179.1302 0.4953 -179.9797 0.5103 1.365 -178.145 -179.4515 -0.3036 -0.8405 178.3073 -0.8569 179.5809 178.6517 -0.9105 -0.1731 179.7233 -179.3308 0.5656 179.9763 -0.1701 -0.4652 179.3885 -179.4609 0.6856 0.6439 -179.2097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 212 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11476 NPrTT= 58083 LenC2= 10587 LenP2D= 34612. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 5.38D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00340 0.00557 0.00662 0.00688 0.01253 0.01330 0.01444 0.01734 0.01890 0.02001 0.02063 0.02089 0.02099 0.02112 0.02118 0.02122 0.02124 0.02130 0.02132 0.02141 0.02144 0.02176 0.02539 0.03296 0.03509 0.03553 0.04641 0.05111 0.05702 0.06054 0.06311 0.06420 0.07650 0.07766 0.09117 0.09282 0.09332 0.10549 0.11977 0.13288 0.15612 0.15935 0.15970 0.15994 0.15999 0.16003 0.16019 0.16076 0.17680 0.18821 0.19392 0.20035 0.21941 0.21997 0.22586 0.22949 0.23228 0.24175 0.24629 0.24994 0.25055 0.25509 0.27769 0.28075 0.28674 0.30048 0.31114 0.31623 0.31640 0.32087 0.32406 0.32416 0.32517 0.32652 0.32730 0.32971 0.33088 0.34452 0.34523 0.34653 0.34685 0.34811 0.34930 0.34987 0.35095 0.37518 0.39391 0.40224 0.41583 0.41804 0.42534 0.43538 0.45128 0.45595 0.45828 0.45950 0.46123 0.46307 0.46521 0.47154 0.82512 RFO step: Lambda=-1.22717643D-08. 1 2 0.00052499 0.00000056 0.00000085 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.70342 2.39628 2.79876 2.67094 2.77282 2.90464 2.08697 2.10503 2.91220 2.08896 2.09021 2.88208 2.08983 2.09746 2.71917 2.70095 2.66607 2.92406 2.08057 2.09629 2.66462 2.06871 2.66966 2.07473 2.83289 2.66676 2.07123 2.06833 2.68845 2.68611 2.65953 2.06919 2.66601 2.06645 2.66996 2.06649 2.66660 2.06634 2.09257 2.00169 2.15600 1.93925 1.88974 1.92191 1.92629 1.91570 1.86955 1.90779 1.90981 1.90527 1.93196 1.92662 1.88205 1.94736 1.93010 1.90098 1.91427 1.91373 1.85504 2.09278 2.13176 2.05849 2.11265 2.08782 2.08269 1.96309 1.93372 1.93823 1.90366 1.84809 1.87297 2.11854 2.11307 2.05125 2.13614 2.06044 2.08661 2.07157 2.11005 2.10157 2.10519 2.07777 2.10022 2.06525 2.10743 2.11050 2.05506 2.15235 2.07550 2.11382 2.06385 2.10550 2.10514 2.11218 2.06578 2.07106 2.10817 2.10395 2.07811 2.10126 2.10380 2.08019 2.08027 2.12272 0.68754 2.80566 -1.43878 -2.71731 -0.59920 1.43954 -0.17939 2.98169 -3.03339 0.12769 1.16042 -2.98703 -0.90728 -2.25524 -0.11950 1.96026 -1.02479 3.14008 1.08414 -3.12136 1.04352 -1.01243 1.10515 -1.01316 -3.06910 0.87279 3.00853 -1.24223 2.97764 -1.16981 0.86261 -1.22309 0.91265 2.94507 -0.39603 2.75161 -2.54084 0.60680 1.71156 -1.42399 0.02849 -3.11913 -3.13178 0.00379 3.12825 -0.04142 0.00577 3.11929 3.12551 -0.01548 -0.01014 3.13206 -2.04158 1.10060 2.08899 -1.05202 0.07836 -3.06265 -0.00940 3.13192 -3.12388 0.01745 0.00664 -3.13751 -3.13556 0.00347 0.00976 -3.10613 -3.13243 0.03487 0.00318 -3.13585 -3.13815 0.00601 -3.11390 0.02196 0.00315 3.13901 3.11088 -0.04506 -0.00472 3.12252 -0.00022 3.13847 -3.13594 0.00275 0.00334 3.13992 -3.12428 0.01230 3.14075 -0.00122 0.00204 -3.13992 3.14089 -0.00033 0.00432 -3.13689 0.00000 0.00002 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00020 0.00018 0.00021 0.00024 0.00022 0.00025 0.00022 0.00027 0.00026 0.00019 0.00025 0.00024 0.00019 0.00025 0.00024 -0.00041 -0.00038 -0.00048 -0.00045 -0.00048 -0.00045 0.00026 0.00023 0.00013 0.00010 -0.00014 -0.00023 -0.00002 -0.00010 -0.00016 -0.00004 -0.00013 -0.00001 -0.00017 -0.00015 -0.00012 -0.00009 -0.00013 -0.00010 -0.00005 -0.00006 0.00003 0.00002 0.00006 0.00007 -0.00006 -0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00002 0.00004 0.00002 0.00004 -0.00008 0.00005 -0.00008 -0.00002 0.00004 -0.00002 0.00004 -0.00003 -0.00004 0.00010 0.00009 -0.00002 0.00004 -0.00008 -0.00002 0.00005 -0.00001 0.00006 0.00000 -0.00002 0.00004 -0.00008 -0.00003 0.00003 0.00000 0.00001 0.00005 0.00007 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00006 0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00004 0.00008 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0.00111 0.00130 0.00137 0.00110 0.00117 0.00003 -0.00001 0.00013 0.00009 -0.00002 0.00001 -0.00010 -0.00006 -0.00053 -0.00053 -0.00060 -0.00060 0.00005 0.00002 0.00009 0.00005 0.00004 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00006 0.00000 -0.00002 -0.00005 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00003 0.00001 0.00003 0.00005 -0.00003 0.00000 3.70345 2.39628 2.79877 2.67099 2.77290 2.90467 2.08695 2.10502 2.91220 2.08896 2.09022 2.88208 2.08982 2.09746 2.71916 2.70098 2.66609 2.92409 2.08056 2.09627 2.66463 2.06870 2.66967 2.07473 2.83283 2.66677 2.07123 2.06834 2.68846 2.68615 2.65954 2.06920 2.66600 2.06645 2.66997 2.06650 2.66663 2.06635 2.09254 2.00177 2.15606 1.93922 1.88974 1.92194 1.92632 1.91567 1.86953 1.90777 1.90979 1.90527 1.93199 1.92664 1.88203 1.94735 1.93015 1.90092 1.91432 1.91369 1.85504 2.09279 2.13175 2.05849 2.11263 2.08785 2.08269 1.96287 1.93372 1.93828 1.90351 1.84827 1.87312 2.11854 2.11305 2.05126 2.13614 2.06045 2.08660 2.07169 2.11010 2.10139 2.10519 2.07778 2.10022 2.06525 2.10743 2.11050 2.05510 2.15229 2.07551 2.11381 2.06383 2.10553 2.10513 2.11214 2.06583 2.07107 2.10818 2.10393 2.07812 2.10127 2.10379 2.08019 2.08027 2.12272 0.68770 2.80585 -1.43860 -2.71676 -0.59861 1.44013 -0.17967 2.98150 -3.03410 0.12707 1.15952 -2.98828 -0.90830 -2.25574 -0.12035 1.95963 -1.02486 3.14000 1.08409 -3.12144 1.04343 -1.01248 1.10509 -1.01323 -3.06914 0.87288 3.00872 -1.24205 2.97771 -1.16964 0.86277 -1.22300 0.91283 2.94525 -0.39624 2.75145 -2.54114 0.60655 1.71125 -1.42425 0.02879 -3.11888 -3.13157 0.00395 3.12802 -0.04175 0.00564 3.11905 3.12538 -0.01554 -0.01023 3.13204 -2.04053 1.10171 2.09029 -1.05065 0.07947 -3.06148 -0.00938 3.13192 -3.12375 0.01754 0.00662 -3.13750 -3.13566 0.00341 0.00923 -3.10666 -3.13303 0.03427 0.00323 -3.13583 -3.13806 0.00606 -3.11386 0.02196 0.00320 3.13901 3.11088 -0.04507 -0.00472 3.12251 -0.00027 3.13842 -3.13595 0.00274 0.00329 3.13992 -3.12431 0.01231 3.14076 -0.00123 0.00207 -3.13992 3.14092 -0.00028 0.00430 -3.13690 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.002476 0.000525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.712076e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 12 4 7 9 5 21 22 6 23 24 8 25 26 8 10 11 12 27 28 13 29 14 30 15 14 31 32 16 17 18 33 19 34 20 35 20 36 1.9598 1.2681 1.481 1.4134 1.4673 1.5371 1.1044 1.1139 1.5411 1.1054 1.1061 1.5251 1.1059 1.1099 1.4389 1.4293 1.4108 1.5473 1.101 1.1093 1.4101 1.0947 1.4127 1.0979 1.4991 1.4112 1.096 1.0945 1.4227 1.4214 1.4074 1.095 1.4108 1.0935 1.4129 1.0935 1.4111 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 4 4 7 3 3 3 5 5 21 4 4 4 6 6 23 5 5 5 8 8 25 3 3 8 6 6 7 3 3 3 12 12 27 7 7 13 8 8 14 2 2 9 10 10 14 11 11 13 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 9 9 5 21 22 21 22 22 6 23 24 23 24 24 8 25 26 25 26 26 8 10 10 7 11 11 12 27 28 27 28 28 13 29 29 14 30 30 9 15 15 14 31 31 13 32 32 16 17 17 18 33 33 19 34 34 20 35 35 20 36 36 18 19 19 119.8957 114.6883 123.5297 111.1108 108.274 110.1173 110.3684 109.7614 107.1171 109.3083 109.4242 109.1636 110.6931 110.3872 107.8336 111.5753 110.5868 108.918 109.6797 109.6487 106.2862 119.9073 122.1407 117.943 121.0461 119.6234 119.3296 112.4767 110.7938 111.0525 109.0718 105.8876 107.3133 121.3832 121.0702 117.5279 122.3918 118.0543 119.5539 118.6921 120.897 120.4109 120.6187 119.0474 120.3339 118.3301 120.747 120.9227 117.7463 123.3205 118.9172 121.1131 118.2499 120.6362 120.6159 121.0189 118.3602 118.6631 120.7895 120.5472 119.0671 120.3933 120.5389 119.1863 119.1905 121.6232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 7 7 7 9 9 9 4 4 9 9 4 4 4 7 7 7 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 25 25 26 26 3 3 10 10 3 3 8 8 6 6 7 7 3 3 27 27 28 28 7 7 29 29 8 8 30 30 2 2 9 9 10 10 31 31 12 12 17 17 12 12 16 16 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 21 22 5 21 22 8 10 8 10 12 27 28 12 27 28 6 23 24 6 23 24 6 23 24 8 25 26 8 25 26 8 25 26 7 11 7 11 7 11 6 11 6 11 13 29 13 29 14 30 14 30 2 15 2 15 2 15 14 31 14 31 13 32 13 32 16 17 16 17 11 32 11 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 39.3934 160.7526 -82.4363 -155.6906 -34.3314 82.4797 -10.2783 170.8381 -173.8003 7.3161 66.4869 -171.1444 -51.9832 -129.2156 -6.8469 112.3143 -58.7163 179.9135 62.1168 -178.8407 59.789 -58.0077 63.3205 -58.0497 -175.8465 50.0073 172.3761 -71.1747 170.606 -67.0252 49.424 -70.0777 52.2911 168.7404 -22.691 157.6554 -145.5792 34.7672 98.065 -81.5886 1.6323 -178.713 -179.4377 0.2169 179.2355 -2.3732 0.3309 178.7222 179.0788 -0.8868 -0.5808 179.4536 -116.9738 63.0595 119.6904 -60.2763 4.4897 -175.477 -0.5389 179.4461 -178.9851 0.9999 0.3804 -179.7661 -179.6545 0.199 0.5592 -177.968 -179.4749 1.998 0.1821 -179.671 -179.8026 0.3442 -178.4134 1.2579 0.1806 179.8519 178.2402 -2.5819 -0.2706 178.9072 -0.0129 179.8212 -179.6763 0.1577 0.1914 179.9039 -179.0079 0.7045 179.9515 -0.0699 0.117 -179.9044 179.9598 -0.0188 0.2478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.09199999999976 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3.438161 2.171331 1.105428 2.191075 3.948491 3.491060 4.607154 5.373275 4.690484 4.910925 6.210933 5.943099 5.330297 6.099003 5.520055 6.923857 6.417678 7.050918 2.512445 2.496708 0.000000 6.916437 4.801079 2.751858 2.168463 1.106093 2.187684 3.118493 2.875868 3.942421 4.403325 4.045722 4.074403 5.242273 5.111698 4.061774 4.878756 3.971131 5.512474 4.722928 5.427683 2.497294 3.091797 1.787269 0.000000 8.710085 6.873472 3.897945 3.478178 2.190073 1.105890 3.419021 2.164488 5.361944 4.577973 2.687724 6.051416 4.837258 4.076232 6.174167 7.193528 5.743906 7.763268 6.434588 7.407232 4.335503 3.816879 2.586574 2.488794 0.000000 9.671577 6.426834 3.435475 2.833341 2.171628 1.109927 3.153719 2.167110 4.804882 4.391614 2.993230 5.763069 4.841103 4.288006 6.308459 7.436668 6.134331 8.278320 7.124829 8.122957 3.828061 2.646298 2.451629 3.088636 1.772957 0.000000 7.167629 3.129925 2.124197 3.426621 4.595217 4.949265 2.646362 4.077583 1.100989 2.519755 5.003172 2.172504 3.872610 4.952705 2.920173 4.248124 3.016971 5.294097 4.361097 5.318703 3.628171 3.840005 5.515242 4.684664 5.881388 5.393636 0.000000 8.229418 2.461718 2.133776 2.709030 4.201460 4.814096 3.223399 4.415725 1.109309 3.705492 5.596672 2.136499 5.070900 5.894510 3.517296 4.637173 4.136417 5.928195 5.543271 6.285362 2.700016 2.763908 4.856014 4.578905 5.867353 4.996457 1.780359 0.000000 7.374012 4.910450 2.758728 4.220728 4.966200 4.776723 2.203690 3.464004 2.677669 1.094716 3.893804 3.798371 2.147909 3.422976 4.053781 5.439191 3.447881 6.177658 4.510228 5.771184 4.791776 4.621148 6.022422 5.023038 5.552505 5.272551 1.860270 3.372091 0.000000 9.323980 8.017087 4.622808 4.902467 4.151935 2.704751 3.445395 2.157028 5.955577 3.897773 1.097899 6.986096 3.422393 2.175140 7.060944 8.288112 6.270761 8.778937 6.893150 8.137592 5.933200 5.113887 4.844756 4.399407 2.460447 3.023359 6.049796 6.514830 4.991701 0.000000 8.381352 7.309890 4.651389 5.946303 6.219791 5.459261 3.458703 3.934576 5.028309 2.165720 3.426067 6.143501 1.096046 2.180616 6.139660 7.473883 5.147923 7.931320 5.774452 7.169077 6.747584 6.271118 7.282280 6.259393 5.914147 5.914174 4.305879 5.679129 2.448269 4.339460 0.000000 9.331541 8.621507 5.380823 6.243647 5.950200 4.723421 3.967639 3.462323 6.322454 3.446542 2.185126 7.456941 2.185604 1.094514 7.419251 8.728085 6.379739 9.115978 6.883844 8.272788 7.231155 6.499247 6.864693 6.056533 4.772894 5.089193 5.965049 6.956055 4.325245 2.513865 2.527201 0.000000 5.101374 2.450786 4.916323 5.123885 5.861803 7.116082 6.022086 7.015542 4.206970 6.490803 8.188500 2.663706 7.761230 8.543897 2.167389 1.094966 3.433119 2.179490 3.922773 3.427272 4.298923 5.946307 6.308345 5.345146 7.737322 7.817018 4.664727 4.690027 6.101609 8.996907 8.282956 9.557736 0.000000 5.076879 4.084072 2.653766 3.848055 4.263839 4.606594 2.666735 3.710922 2.723009 2.594491 4.433356 2.826519 3.587024 4.412972 2.195044 3.450619 1.093517 3.930711 2.156790 3.415095 4.061341 4.747564 5.293255 3.791677 5.163838 5.477447 2.499235 3.827815 2.476909 5.379831 4.093906 5.342715 4.347774 0.000000 3.023822 4.876979 6.515636 6.862253 7.182842 8.305360 7.284623 8.118490 6.070652 7.575729 9.062040 4.680881 8.599485 9.305242 3.457847 2.179931 3.931005 1.093542 3.454014 2.182338 6.204182 7.857597 7.683118 6.352234 8.666245 9.208116 6.297247 6.816048 7.252577 9.793718 9.011990 10.184100 2.525112 5.024159 0.000000 3.022036 5.842839 5.000276 5.943988 5.932721 6.269864 4.857562 5.494028 5.118370 4.652978 5.869776 4.745621 5.123275 5.724266 3.452316 3.921453 2.178749 3.454156 1.093461 2.180581 6.018038 6.965607 6.858830 5.102135 6.459695 7.304474 4.873594 6.217370 4.597013 6.608710 5.386413 6.373492 5.016231 2.483547 4.354252 0.000000 0.4019048 0.1339818 0.1152253 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11476 NPrTT= 58083 LenC2= 10506 LenP2D= 34109. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 5.86D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -799.365135436617 -799.476679276352 -0.111543839735 -799.589136081664 -0.112456805312 -798.695917129757 0.893218951906 -799.574862045799 -0.878944916041 -799.680394582619 -0.105532536821 -799.681754979182 -0.001360396563 -799.682090643649 -0.000335664467 -799.682140837894 -0.000050194244 -799.682143664158 -0.000002826264 -799.682143824902 -0.000000160745 -799.682143851863 -0.000000026961 -799.682143853860 -0.000000001996 -799.682143854232 -0.000000000372 -799.682143854223 0.000000000010 -799.682143854258 -0.000000000035 -799.682143854 16 7.875501638327e+02 -4.775370178090e+03 1.727703168216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=378185311. IVT= 184285 IEndB= 184285 NGot= 402653184 MDV= 30874209 LenX= 30874209 LenY= 30819479 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.20070572e-01 1.02146308e-01 2.20165271e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013994045 0.010967897 -0.005280896 -0.007140594 -0.074296887 -0.030283663 0.007343590 -0.000386305 -0.016527829 -0.008270892 -0.006032170 0.010234535 0.004346404 -0.005821184 -0.006980252 -0.007556677 -0.006255388 -0.008229410 -0.002831767 -0.009688560 0.011748833 -0.001615475 -0.003761725 -0.002268184 -0.003374248 0.002014553 0.026731608 0.001894845 0.001065265 0.003003993 -0.000772648 0.003758993 -0.001820896 0.013224596 0.064089672 0.029360351 0.005820729 0.007134630 0.007369991 -0.004308193 0.010595071 -0.007246985 -0.007418176 -0.007758094 0.001593611 0.003004481 -0.009029130 -0.001548147 -0.007221538 0.008283139 0.003049298 0.008708326 -0.007517951 -0.000214610 -0.005514326 0.009747269 -0.001839475 0.000267966 0.000297555 -0.000114681 -0.000398886 0.007243058 -0.000209687 0.001754216 -0.001237304 -0.004105415 -0.001358283 -0.000159613 0.001350111 -0.003257475 0.001308629 0.002283546 -0.000616907 0.000890692 0.001588745 0.000888555 -0.001019117 -0.000096091 -0.002770096 -0.005410406 -0.005579267 0.001721566 0.002188537 -0.006394963 0.000911805 -0.000418418 0.004029609 -0.002258185 -0.000736124 -0.004604339 0.001297949 0.003667148 0.002734696 -0.001212315 0.005068187 -0.001740018 -0.000264969 -0.001539540 0.000221276 0.000401172 0.000870654 0.000829575 0.002137645 0.000236839 -0.000196449 0.000443762 0.001640128 -0.000848519 0.074296887 0.011806254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.704461773678 -799.704528607533 -0.000066833855 -799.704528315297 0.000000292236 -799.704529006564 -0.000000691267 -799.704529129286 -0.000000122723 -799.704529148484 -0.000000019197 -799.704529150341 -0.000000001858 -799.704529150491 -0.000000000150 -799.704529150482 0.000000000010 -799.704529150508 -0.000000000026 -799.704529151 10 7.867690046222e+02 -4.708149846815e+03 1.694420914292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=378185311. IVT= 184285 IEndB= 184285 NGot= 402653184 MDV= 30874209 LenX= 30874209 LenY= 30819479 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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-0.00526 0.01432 -0.02152 0.00084 0.11596 0.02338 -0.00971 0.01705 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.21477 0.78521 1.16552 1.27609 1.21656 0.37037 0.45931 0.42965 0.01730 0.02161 0.01579 1.13255 0.85912 0.97720 0.86531 1.26466 1.04257 1.05405 0.41855 0.23428 0.36349 1.15909 0.83116 0.80315 0.74427 1.08538 0.94638 1.05804 0.29487 0.06670 0.21801 1.17431 0.81423 0.73139 0.63646 0.93567 0.82441 0.87649 0.18819 0.11653 0.08585 1.17426 0.81424 0.72146 0.63611 0.90242 0.90041 0.86701 0.14820 0.15514 0.10134 1.17424 0.81420 0.72169 0.65179 0.89348 0.87787 0.90860 0.15680 0.12899 0.21020 1.17438 0.81391 0.75937 0.36249 0.84080 0.84700 0.88597 0.07424 -0.04411 -0.00869 1.17433 0.81396 0.74813 0.39913 0.84439 0.90918 0.84540 0.03761 -0.08811 -0.01511 1.17426 0.81408 0.72632 0.70865 0.84772 0.96548 0.84924 0.10247 0.20534 0.11466 1.17429 0.81411 0.74419 0.51587 0.86648 0.90148 0.87354 0.23779 0.06596 0.19399 1.17439 0.81401 0.75106 0.56976 0.83507 0.91122 0.86769 0.22472 0.03795 0.21783 1.17466 0.81373 0.79312 0.37361 0.86643 0.83110 0.74977 0.08159 0.07694 0.14287 1.17441 0.81412 0.75347 0.54135 0.82770 0.91614 0.85975 0.12981 0.11169 0.13292 1.17437 0.81419 0.74946 0.52372 0.84129 0.92068 0.85791 0.16566 0.13247 0.09370 1.17436 0.81388 0.75296 0.47023 0.88432 0.89813 0.82451 -0.05407 -0.20349 0.11967 1.17441 0.81400 0.75704 0.55552 0.87604 0.93544 0.79111 0.06477 0.20689 0.17078 1.17440 0.81388 0.75689 0.58021 0.91387 0.89995 0.79120 0.15206 0.06487 0.17296 1.17438 0.81407 0.75429 0.53581 0.91880 0.88307 0.81565 0.16409 -0.00999 0.14382 1.17438 0.81405 0.75444 0.52943 0.86926 0.93022 0.81867 -0.03104 0.18719 0.16419 1.17457 0.81397 0.75328 0.66639 0.83358 0.89113 0.78580 0.06326 0.05342 0.17562 0.51656 0.24393 0.51299 0.26792 0.51295 0.27957 0.51183 0.26280 0.51355 0.25714 0.51116 0.26813 0.51297 0.25175 0.50883 0.23582 0.51897 0.26149 0.51677 0.25464 0.51674 0.25963 0.51612 0.25648 0.50851 0.20734 0.51322 0.20893 0.51179 0.23202 0.51146 0.22984 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.027810 -0.211786 -0.207059 -0.383549 -0.420577 -0.537871 0.294645 0.331099 -0.508220 -0.387713 -0.403714 0.096183 -0.261373 -0.273447 0.319483 -0.345992 -0.320286 -0.193999 -0.210781 -0.211011 0.239518 0.219093 0.207480 0.225369 0.229305 0.220711 0.235285 0.255346 0.219537 0.228591 0.223638 0.227400 0.284146 0.277846 0.256192 0.258701 0.00000 -5.98908739e-01 1.51025718e-01 -2.77200524e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5223 0.3839 -0.7046 1.7208 -126.7295 -128.4322 -127.8459 2.0400 3.7085 7.2135 0.9397 -0.7630 -0.1767 2.0400 3.7085 7.2135 -101.6911 39.7363 19.8027 -48.9587 -34.0529 -18.8955 -48.0581 15.0384 -16.0651 11.7754 -6652.5788 -2181.1819 -1332.7005 95.9210 507.6192 174.2381 299.7945 438.9148 220.3675 -1373.2456 -1346.4474 -623.2449 32.4971 108.0882 100.3683 0 -799.7045292 4.585E-9 8.385E-6 0.6986438,-0.5672923,-0.1313515,1.5167236,2.7571846,5.3630716 C01 [X(C17H16Br1N1O1)] -0.5989087 0.1510257 -0.2772005 @ 0.000003102 -0.000004223 -0.000005215 0.000004906 -0.000019112 -0.000001467 -0.000002297 -0.000007957 -0.000018492 0.000002525 0.000003102 0.000000628 -0.000006965 0.000008401 0.000001162 0.000003168 0.000012461 -0.000001903 -0.000024770 -0.000000628 -0.000008575 0.000003509 0.000001154 0.000003514 0.000015428 -0.000008890 0.000041011 0.000007697 0.000010395 0.000009677 0.000005011 0.000009330 -0.000006886 -0.000008485 0.000003475 -0.000021043 0.000006582 0.000004150 0.000005904 0.000002900 0.000005286 0.000006745 -0.000009512 -0.000016441 0.000013788 0.000004187 -0.000004359 -0.000007662 -0.000003942 0.000020256 -0.000009956 -0.000004519 -0.000009916 -0.000000148 -0.000007410 -0.000009459 0.000002796 0.000007474 -0.000000897 -0.000005662 -0.000003538 0.000000563 0.000001391 -0.000001256 -0.000002970 -0.000001633 -0.000000532 0.000001953 -0.000000703 -0.000001052 0.000002454 -0.000002079 -0.000008594 0.000003902 0.000004942 0.000000036 0.000000917 0.000005618 0.000013568 -0.000003235 -0.000009140 -0.000005020 0.000005530 -0.000008649 -0.000003262 0.000000305 -0.000000160 0.000001647 0.000007013 0.000005630 0.000004660 0.000002508 0.000004521 0.000004596 0.000006806 0.000005166 -0.000004934 -0.000007841 -0.000001387 0.000002796 -0.000007544 0.000003106 -0.000000521 -0.000005241 -0.000005365 0.000002817 -0.000001247 0.000000526 314.09199999999976 AuxInfo=1/0/N:14,13,5,11,6,10,16,17,18,19,4,9,8,15,20,7,12,1,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:36BrO1NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6s7;s3;s7;s8;s2s9;s10;s11s13;s12;s15;s15;s16;s17;s1s18s19;s4;s4;s5;s5;s6;s6;s9;s9;s10;s11;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000233585 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H16BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.09199999999976 0 1 AuxInfo=1/0/N:14,13,5,11,6,10,16,17,18,19,4,9,8,15,20,7,12,1,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:36BrO1NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6s7;s3;s7;s8;s2s9;s10;s11s13;s12;s15;s15;s16;s17;s1s18s19;s4;s4;s5;s5;s6;s6;s9;s9;s10;s11;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9205.inp" -scrdir="/scratch/" chk=000233585-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000060 0.092473 0.028279 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.390199e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1427.2554075333 233 539 233 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.09199999999976 AuxInfo=1/0/N:14,13,5,11,6,10,16,17,18,19,4,9,8,15,20,7,12,1,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:36BrO1NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6s7;s3;s7;s8;s2s9;s10;s11s13;s12;s15;s15;s16;s17;s1s18s19;s4;s4;s5;s5;s6;s6;s9;s9;s10;s11;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.975078 0.000000 7.330562 3.438971 0.000000 7.960918 3.612946 1.481040 0.000000 7.909590 4.851633 2.489158 1.537071 0.000000 8.612698 5.995441 2.931547 2.510765 1.541072 0.000000 7.553752 4.756174 1.413401 2.505571 2.888713 2.580716 0.000000 8.165362 5.872189 2.469064 2.878207 2.535642 1.525131 1.438923 0.000000 7.229973 2.426167 1.467315 2.482310 3.785134 4.389428 2.538077 3.838858 0.000000 7.545394 5.321424 2.487968 3.828958 4.301601 3.870854 1.429281 2.457800 2.988342 0.000000 8.690039 7.152333 3.750019 4.287313 3.819510 2.538425 2.459616 1.410824 4.996266 2.799936 0.000000 6.277352 1.268057 2.506653 3.080394 4.222977 5.202885 3.691337 4.873824 1.547346 4.175005 6.079758 0.000000 8.135018 6.722739 3.776589 4.977394 5.159427 4.363272 2.475912 2.838658 4.397530 1.410055 2.424746 5.554690 0.000000 8.697142 7.543731 4.286377 5.179886 4.982442 3.857274 2.873147 2.474196 5.250242 2.450850 1.412723 6.392770 1.411190 0.000000 4.780046 2.409880 3.184649 3.858470 4.573484 5.526332 4.045566 5.120497 2.643853 4.383875 6.183052 1.499100 5.611259 6.420137 0.000000 4.235758 2.817790 4.494138 4.906882 5.510522 6.634896 5.418566 6.397578 3.923972 5.790627 7.471050 2.501417 6.978812 7.752898 1.422667 0.000000 4.240723 3.710673 3.223049 4.179741 4.599835 5.229467 3.576616 4.565626 3.067009 3.665109 5.386770 2.570762 4.677439 5.463021 1.421428 2.449511 0.000000 2.921892 4.224798 5.513700 5.975416 6.323814 7.366748 6.224315 7.089129 5.106924 6.484870 8.015168 3.810250 7.507876 8.228473 2.464518 1.407364 2.837490 0.000000 2.920513 4.869629 4.531103 5.391350 5.543871 6.123651 4.697524 5.481498 4.477740 4.671063 6.105151 3.855567 5.418554 6.102872 2.460356 2.828018 1.410792 2.465399 0.000000 1.959767 5.055214 5.508248 6.161911 6.321365 7.124900 5.904015 6.676021 5.308876 5.996400 7.397017 4.317821 6.815127 7.484546 2.820281 2.425788 2.432267 1.412881 1.411106 0.000000 7.672814 2.841113 2.106862 1.104376 2.182632 3.479638 3.381933 3.904282 2.553949 4.589085 5.312651 2.601416 5.837224 6.155450 3.445557 4.262675 4.110883 5.416181 5.297683 5.837101 0.000000 9.049768 4.112030 2.137564 1.113932 2.182024 2.777993 2.975901 3.231519 2.939757 4.231545 4.561566 3.777307 5.314862 5.468260 4.787441 5.840314 5.164547 6.987825 6.431482 7.224313 1.784558 0.000000 8.596159 5.317820 3.438160 2.171331 1.105428 2.191075 3.948490 3.491059 4.607155 5.373275 4.690483 4.910925 6.210933 5.943099 5.330297 6.099002 5.520054 6.923857 6.417677 7.050918 2.512445 2.496708 0.000000 6.916437 4.801079 2.751858 2.168463 1.106093 2.187683 3.118493 2.875868 3.942422 4.403326 4.045722 4.074403 5.242272 5.111698 4.061775 4.878756 3.971131 5.512474 4.722928 5.427683 2.497294 3.091797 1.787268 0.000000 8.710085 6.873472 3.897945 3.478179 2.190074 1.105891 3.419021 2.164487 5.361945 4.577973 2.687723 6.051416 4.837258 4.076231 6.174167 7.193528 5.743906 7.763268 6.434587 7.407233 4.335503 3.816879 2.586574 2.488794 0.000000 9.671577 6.426833 3.435475 2.833341 2.171627 1.109927 3.153719 2.167110 4.804883 4.391614 2.993230 5.763069 4.841103 4.288006 6.308459 7.436667 6.134331 8.278320 7.124829 8.122957 3.828062 2.646298 2.451629 3.088636 1.772957 0.000000 7.167629 3.129925 2.124197 3.426621 4.595216 4.949264 2.646361 4.077583 1.100989 2.519755 5.003172 2.172504 3.872609 4.952705 2.920173 4.248124 3.016971 5.294098 4.361097 5.318704 3.628171 3.840005 5.515242 4.684664 5.881388 5.393636 0.000000 8.229418 2.461718 2.133776 2.709029 4.201459 4.814096 3.223398 4.415725 1.109309 3.705492 5.596671 2.136499 5.070899 5.894510 3.517295 4.637172 4.136416 5.928194 5.543270 6.285361 2.700016 2.763908 4.856014 4.578905 5.867353 4.996457 1.780359 0.000000 7.374012 4.910450 2.758728 4.220727 4.966199 4.776722 2.203690 3.464004 2.677668 1.094716 3.893804 3.798371 2.147909 3.422976 4.053780 5.439190 3.447881 6.177658 4.510228 5.771185 4.791776 4.621148 6.022421 5.023038 5.552505 5.272551 1.860269 3.372091 0.000000 9.323981 8.017087 4.622808 4.902468 4.151935 2.704750 3.445396 2.157028 5.955578 3.897774 1.097900 6.986097 3.422394 2.175141 7.060944 8.288112 6.270761 8.778937 6.893150 8.137593 5.933201 5.113887 4.844755 4.399407 2.460446 3.023359 6.049796 6.514830 4.991702 0.000000 8.381353 7.309891 4.651390 5.946303 6.219791 5.459261 3.458705 3.934577 5.028310 2.165720 3.426067 6.143502 1.096047 2.180616 6.139661 7.473884 5.147923 7.931321 5.774452 7.169079 6.747584 6.271118 7.282281 6.259394 5.914148 5.914174 4.305880 5.679129 2.448270 4.339461 0.000000 9.331542 8.621507 5.380824 6.243647 5.950201 4.723421 3.967640 3.462323 6.322454 3.446542 2.185127 7.456941 2.185605 1.094515 7.419251 8.728086 6.379739 9.115979 6.883844 8.272789 7.231155 6.499247 6.864693 6.056533 4.772894 5.089193 5.965049 6.956055 4.325246 2.513865 2.527201 0.000000 5.101374 2.450787 4.916323 5.123884 5.861802 7.116082 6.022086 7.015542 4.206969 6.490803 8.188499 2.663706 7.761229 8.543896 2.167389 1.094965 3.433119 2.179490 3.922772 3.427271 4.298923 5.946306 6.308344 5.345146 7.737322 7.817017 4.664727 4.690027 6.101608 8.996906 8.282956 9.557736 0.000000 5.076879 4.084073 2.653766 3.848055 4.263839 4.606594 2.666735 3.710922 2.723010 2.594491 4.433355 2.826520 3.587023 4.412971 2.195045 3.450619 1.093517 3.930711 2.156790 3.415095 4.061341 4.747564 5.293255 3.791677 5.163838 5.477447 2.499236 3.827815 2.476909 5.379831 4.093907 5.342716 4.347774 0.000000 3.023822 4.876980 6.515636 6.862253 7.182842 8.305359 7.284623 8.118491 6.070652 7.575729 9.062041 4.680881 8.599485 9.305242 3.457848 2.179931 3.931005 1.093542 3.454015 2.182338 6.204182 7.857596 7.683118 6.352234 8.666245 9.208116 6.297247 6.816048 7.252577 9.793718 9.011991 10.184101 2.525112 5.024159 0.000000 3.022037 5.842839 5.000276 5.943988 5.932721 6.269863 4.857561 5.494028 5.118370 4.652978 5.869776 4.745620 5.123274 5.724266 3.452316 3.921454 2.178748 3.454156 1.093461 2.180582 6.018038 6.965606 6.858829 5.102135 6.459695 7.304473 4.873594 6.217370 4.597013 6.608710 5.386414 6.373492 5.016231 2.483546 4.354252 0.000000 C17H16BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.09199999999976 AuxInfo=1/0/N:14,13,5,11,6,10,16,17,18,19,4,9,8,15,20,7,12,1,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:36BrO1NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6s7;s3;s7;s8;s2s9;s10;s11s13;s12;s15;s15;s16;s17;s1s18s19;s4;s4;s5;s5;s6;s6;s9;s9;s10;s11;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4019048 0.1339818 0.1152253 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11476 NPrTT= 58083 LenC2= 10506 LenP2D= 34109. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 5.86D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -799.388750618785 -799.494510894732 -0.105760275947 -799.568501078937 -0.073990184205 -798.998031161876 0.570469917061 -799.652792429271 -0.654761267395 -799.703373373606 -0.050580944335 -799.704285844129 -0.000912470523 -799.704463012866 -0.000177168737 -799.704487464464 -0.000024451598 -799.704489902872 -0.000002438409 -799.704490139570 -0.000000236698 -799.704490170210 -0.000000030640 -799.704490176106 -0.000000005896 -799.704490176773 -0.000000000667 -799.704490176847 -0.000000000074 -799.704490176899 -0.000000000052 -799.704490177 16 7.867690175025e+02 -4.708149700008e+03 1.694420784796e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=378185695. IVT= 184669 IEndB= 184669 NGot= 402653184 MDV= 30873825 LenX= 30873825 LenY= 30819095 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652587 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=378011881. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 6.46D+02 1.25D+01. AX will form 111 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.51D+02 1.84D+00. 108 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 7.04D-01 1.70D-01. 108 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 9.05D-04 3.74D-03. 75 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.55D-07 6.61D-05. 7 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.50D-11 3.63D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 4.65D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 519 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.898 7.840 241.059 6.090 7.608 149.842 417.000 4.576 525.162 13.615 15.334 274.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3463.500S 2017-12-19T12:05:03.000+01:00 -18.76652 -14.02790 -9.99986 -9.98035 -9.94950 -9.94729 -9.93667 -9.93626 -9.93421 -9.93389 -9.93292 -9.92976 -9.90883 -9.90446 -9.90401 -9.90292 -9.90131 -9.89949 -9.89383 -0.96115 -0.87650 -0.81441 -0.77073 -0.76316 -0.73534 -0.70444 -0.69977 -0.68470 -0.67544 -0.65447 -0.59628 -0.57902 -0.57422 -0.56864 -0.54273 -0.51628 -0.49863 -0.47798 -0.46584 -0.44307 -0.44132 -0.43498 -0.42265 -0.41693 -0.40996 -0.40107 -0.39362 -0.38443 -0.37750 -0.37690 -0.36986 -0.36797 -0.35754 -0.34901 -0.34129 -0.33491 -0.32933 -0.32448 -0.31720 -0.30189 -0.29389 -0.28666 -0.28542 -0.26446 -0.25905 -0.25197 -0.23328 -0.21681 -0.21632 -0.16601 -0.11083 -0.06177 -0.05555 -0.03562 -0.02667 -0.02002 0.03963 0.04772 0.05223 0.06742 0.08268 0.08435 0.09156 0.09776 0.10167 0.10699 0.11007 0.12018 0.12252 0.13205 0.13874 0.14122 0.14368 0.15014 0.15598 0.15746 0.16183 0.16931 0.17340 0.17726 0.18132 0.19253 0.19674 0.20634 0.21560 0.22093 0.22809 0.23520 0.24594 0.25767 0.26085 0.27110 0.27264 0.28075 0.28636 0.29291 0.29506 0.30601 0.31138 0.31321 0.31831 0.32774 0.33091 0.33588 0.33747 0.34171 0.35137 0.35789 0.36342 0.36898 0.37903 0.38176 0.38406 0.38767 0.38825 0.39431 0.39865 0.40942 0.41073 0.41176 0.42103 0.42495 0.42859 0.43403 0.43890 0.44571 0.45111 0.46124 0.46679 0.47902 0.48427 0.50130 0.50563 0.51698 0.53394 0.53597 0.54825 0.57069 0.58757 0.59094 0.59250 0.61089 0.62979 0.63141 0.65023 0.65476 0.66718 0.69511 0.70823 0.72424 0.73655 0.74815 0.75652 0.77773 0.80591 0.80802 0.83950 0.86015 0.88028 0.90426 0.91792 0.92881 0.93371 0.95197 0.97296 0.97581 0.98321 0.99364 1.00256 1.02726 1.04746 1.05640 1.08535 1.10186 1.11017 1.13426 1.14110 1.15213 1.16984 1.19012 1.19496 1.24334 1.25567 1.26205 1.30236 1.34736 1.35248 1.40484 1.42585 1.46960 1.48335 1.59223 1.70549 7.49367 22.28565 22.32394 22.47603 22.52532 22.54877 22.55933 22.57105 22.59391 22.60654 22.63254 22.65007 22.67357 22.68688 22.68916 22.71698 22.76485 22.79034 31.56938 41.54726 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.027773 -0.211718 -0.207290 -0.383325 -0.420577 -0.537895 0.294600 0.331166 -0.508112 -0.387442 -0.403658 0.096007 -0.261472 -0.273470 0.319372 -0.345904 -0.320214 -0.193985 -0.210754 -0.210951 0.239486 0.219071 0.207471 0.225352 0.229309 0.220686 0.235261 0.255308 0.219481 0.228570 0.223664 0.227406 0.284103 0.277771 0.256199 0.258712 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O N C C C C C C C C C C C C C C C C C 0.027773 -0.211718 -0.207290 0.075232 0.012245 -0.087901 0.294600 0.331166 -0.017544 -0.167960 -0.175088 0.096007 -0.037808 -0.046064 0.319372 -0.061801 -0.042443 0.062214 0.047958 -0.210951 0.00000 -5.17246389e-01 -3.19967884e-01 2.96700546e-01 2.59897510e+02 7.83979385e+00 2.41058831e+02 6.08950192e+00 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